tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate

C16H30N2O2 — CID 99718899

IUPACtert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate
SMILESC=CC[C@H](C)N[C@H]1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O2/c1-6-8-13(2)17-14-9-7-11-18(12-10-14)15(19)20-16(3,4)5/h6,13-14,17H,1,7-12H2,2-5H3/t13-,14-/m0/s1
InChIKeyWLCNACCXIWJIRP-KBPBESRZSA-N
MW282.43 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate

tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate (PubChem CID 99718899) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate
PubChem CID99718899
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate
SMILESC=CC[C@H](C)N[C@H]1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O2/c1-6-8-13(2)17-14-9-7-11-18(12-10-14)15(19)20-16(3,4)5/h6,13-14,17H,1,7-12H2,2-5H3/t13-,14-/m0/s1
InChIKeyWLCNACCXIWJIRP-KBPBESRZSA-N
XLogP3.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-oct-7-enylazanium bromide
CID 9850098
Methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-oct-7-enylazanium
CID 9850099
tert-butyl N-[(2R)-hept-6-en-2-yl]carbamate
CID 57846424
tert-Butyl (2S,4S)-2-allyl-4-aminopyrrolidine-1-carboxylate
CID 66971163
(2S,4R)-1-Boc-2-allyl-4-aminopyrrolidine
CID 66971245
tert-butyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate
CID 68396402
tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate
CID 68396852
tert-butyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate
CID 68396853
Tert-butyl 4-amino-2-prop-2-enylpyrrolidine-1-carboxylate
CID 68857239
tert-butyl N-(hept-6-en-2-yl)carbamate
CID 76581366
tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpyrrolidine-1-carboxylate
CID 89131604
Tert-butyl 4-(but-3-enylamino)piperidine-1-carboxylate
CID 116032392

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate (CID 99718899) is tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate is C=CC[C@H](C)N[C@H]1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate?
The InChIKey is WLCNACCXIWJIRP-KBPBESRZSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-6-8-13(2)17-14-9-7-11-18(12-10-14)15(19)20-16(3,4)5/h6,13-14,17H,1,7-12H2,2-5H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate?
tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate is sourced from PubChem (CID 99718899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).